[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate

C21H41NO3 — CID 171351735

IUPAC[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C21H41NO3/c1-7-8-9-10-11-12-13-14-15-16-18(23)25-19(17(2)3)20(24)22-21(4,5)6/h17,19H,7-16H2,1-6H3,(H,22,24)
InChIKeyUJAMKZZEXVEFEF-UHFFFAOYSA-N
MW355.56 g/mol
LogP5.39
Rot. Bonds13

About [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate

[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate (PubChem CID 171351735) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate
PubChem CID171351735
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C21H41NO3/c1-7-8-9-10-11-12-13-14-15-16-18(23)25-19(17(2)3)20(24)22-21(4,5)6/h17,19H,7-16H2,1-6H3,(H,22,24)
InChIKeyUJAMKZZEXVEFEF-UHFFFAOYSA-N
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate?
The IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate (CID 171351735) is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate.
What is the SMILES notation for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate?
The canonical SMILES for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate?
The InChIKey is UJAMKZZEXVEFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-7-8-9-10-11-12-13-14-15-16-18(23)25-19(17(2)3)20(24)22-21(4,5)6/h17,19H,7-16H2,1-6H3,(H,22,24).
What are the key properties of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate?
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate has a molecular weight of 355.56 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate is sourced from PubChem (CID 171351735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).